benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate

C16H21ClN4O3 — CID 74259864

IUPACbenzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
SMILESO=C1NNCC(N2CCN(C(=O)OCc3ccccc3)CC2)C1Cl
InChIInChI=1S/C16H21ClN4O3/c17-14-13(10-18-19-15(14)22)20-6-8-21(9-7-20)16(23)24-11-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,22)
InChIKeyOPDGQFCEWBHXRA-UHFFFAOYSA-N
MW352.82 g/mol
LogP0.55
Rot. Bonds3

About benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate

benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate (PubChem CID 74259864) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
PubChem CID74259864
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Namebenzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
SMILESO=C1NNCC(N2CCN(C(=O)OCc3ccccc3)CC2)C1Cl
InChIInChI=1S/C16H21ClN4O3/c17-14-13(10-18-19-15(14)22)20-6-8-21(9-7-20)16(23)24-11-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,22)
InChIKeyOPDGQFCEWBHXRA-UHFFFAOYSA-N
XLogP0.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
CID 73298769
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173210055
benzyl 4-(6-oxa-1-azaspiro[3.3]heptan-3-yl)piperazine-1-carboxylate
CID 178181982
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-[(4R)-2-oxo-1,3-oxazolidine-4-carbonyl]piperazine-1-carboxylate
CID 166253195

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate (CID 74259864) is benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate is O=C1NNCC(N2CCN(C(=O)OCc3ccccc3)CC2)C1Cl.
What is the InChIKey of benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate?
The InChIKey is OPDGQFCEWBHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c17-14-13(10-18-19-15(14)22)20-6-8-21(9-7-20)16(23)24-11-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,22).
What are the key properties of benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate?
benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 74259864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).